1-[(1S,5R)-6-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 861990
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H20N6O2/c1-12(24)21-8-13-2-5-16(10-21)22(9-13)17(25)14-3-6-15(7-4-14)23-11-18-19-20-23/h3-4,6-7,11,13,16H,2,5,8-10H2,1H3/t13-,16+/m0/s1
• InChIKey: OXNHMYWFEAXDDO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[4-(1H-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.047237802
• LogD (pH = 7.4): -0.04723736
• Log P: -0.04723735
• 摩尔折射率: 94.0074 cm^3
• 极化性: 34.85228 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.49
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2